2-N-(2-methylpropyl)-5-pentylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine

C14H23N5S2 — CID 22648952

IUPAC2-N-(2-methylpropyl)-5-pentylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESCCCCCSc1nc(N)c2sc(NCC(C)C)nc2n1
InChIInChI=1S/C14H23N5S2/c1-4-5-6-7-20-14-17-11(15)10-12(19-14)18-13(21-10)16-8-9(2)3/h9H,4-8H2,1-3H3,(H3,15,16,17,18,19)
InChIKeyVLDWADVDVQIVBC-UHFFFAOYSA-N
MW325.51 g/mol
LogP4.02
Rot. Bonds8

About 2-N-(2-methylpropyl)-5-pentylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine

2-N-(2-methylpropyl)-5-pentylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (PubChem CID 22648952) has the molecular formula C14H23N5S2 and a molecular weight of 325.51 g/mol. Its IUPAC name is 2-N-(2-methylpropyl)-5-pentylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name2-N-(2-methylpropyl)-5-pentylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
PubChem CID22648952
Molecular FormulaC14H23N5S2
Molecular Weight325.51 g/mol
Exact Mass325.14
IUPAC Name2-N-(2-methylpropyl)-5-pentylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
SMILESCCCCCSc1nc(N)c2sc(NCC(C)C)nc2n1
InChIInChI=1S/C14H23N5S2/c1-4-5-6-7-20-14-17-11(15)10-12(19-14)18-13(21-10)16-8-9(2)3/h9H,4-8H2,1-3H3,(H3,15,16,17,18,19)
InChIKeyVLDWADVDVQIVBC-UHFFFAOYSA-N
XLogP4.02
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methylpropyl)-5-pentylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The IUPAC name of 2-N-(2-methylpropyl)-5-pentylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine (CID 22648952) is 2-N-(2-methylpropyl)-5-pentylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 2-N-(2-methylpropyl)-5-pentylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The canonical SMILES for 2-N-(2-methylpropyl)-5-pentylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is CCCCCSc1nc(N)c2sc(NCC(C)C)nc2n1.
What is the InChIKey of 2-N-(2-methylpropyl)-5-pentylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
The InChIKey is VLDWADVDVQIVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5S2/c1-4-5-6-7-20-14-17-11(15)10-12(19-14)18-13(21-10)16-8-9(2)3/h9H,4-8H2,1-3H3,(H3,15,16,17,18,19).
What are the key properties of 2-N-(2-methylpropyl)-5-pentylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine?
2-N-(2-methylpropyl)-5-pentylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine has a molecular weight of 325.51 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methylpropyl)-5-pentylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 22648952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).